GENERAL INFO

Title: Demeton-S-methyl_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388597
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1601.40345639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1176 2.7572 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3786 -99.2007 -92.4133 6.9503 -4.3355 4.8650

JOB |

Energies

Energy Value Units
SCF Done: -1601.40345639 Eh
Zero-point correction 0.216408 Eh
Thermal correction to Energy 0.233440 Eh
Thermal correction to Enthalpy 0.234384 Eh
Thermal correction to Gibbs Free Energy 0.169107 Eh
Sum of electronic and zero-point Energies -1601.187048 Eh
Sum of electronic and thermal Energies -1601.170016 Eh
Sum of electronic and thermal Enthalpies -1601.169072 Eh
Sum of electronic and thermal Free Energies -1601.234349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1176 2.7572 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3786 -99.2007 -92.4133 6.9503 -4.3355 4.8651

JOB |

Energies

Energy Value Units
SCF Done: -1601.40345639 Eh

Energy Value Units
HF -1601.4034564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1176 2.7572 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3787 -99.2007 -92.4133 6.9503 -4.3355 4.8650

JOB |

Energies

Energy Value Units
SCF Done: -1601.40345639 Eh

Energy Value Units
HF -1601.4034564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7005 -2.1176 2.7572 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3787 -99.2007 -92.4133 6.9503 -4.3355 4.8650

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1601.48099092 Eh

Energy Value Units
HF -1601.4809909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6527 -1.9562 2.8477 4.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8758 -98.3682 -92.0349 6.7925 -4.7173 4.8132

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